N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide

C22H28N2O3S — CID 43938011

IUPACN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC)ccc21
InChIInChI=1S/C22H28N2O3S/c1-26-6-5-24-18-4-3-17(27-2)10-19(18)28-21(24)23-20(25)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,5-9,11-13H2,1-2H3/b23-21+
InChIKeyRRJSHDMCBFUMDJ-XTQSDGFTSA-N
MW400.54 g/mol
LogP4.00
Rot. Bonds5

About N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 43938011) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID43938011
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide
SMILESCOCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC)ccc21
InChIInChI=1S/C22H28N2O3S/c1-26-6-5-24-18-4-3-17(27-2)10-19(18)28-21(24)23-20(25)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,5-9,11-13H2,1-2H3/b23-21+
InChIKeyRRJSHDMCBFUMDJ-XTQSDGFTSA-N
XLogP4.00
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 4116935
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenoxy)acetamide
CID 43938018
3,5-dichloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3554328
4-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146348
2-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146349
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4146347
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540616
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
3,4-diethoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938036
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938582
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912623

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide (CID 43938011) is N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide is COCCn1/c(=N\C(=O)C23CC4CC(CC(C4)C2)C3)sc2cc(OC)ccc21.
What is the InChIKey of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is RRJSHDMCBFUMDJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-26-6-5-24-18-4-3-17(27-2)10-19(18)28-21(24)23-20(25)22-11-14-7-15(12-22)9-16(8-14)13-22/h3-4,10,14-16H,5-9,11-13H2,1-2H3/b23-21+.
What are the key properties of N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide?
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 43938011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).